2-[2-(2-methylpropylamino)-2-oxoethyl]sulfanylacetic acid

C8H15NO3S — CID 16795839

IUPAC2-[2-(2-methylpropylamino)-2-oxoethyl]sulfanylacetic acid
SMILESCC(C)CNC(=O)CSCC(=O)O
InChIInChI=1S/C8H15NO3S/c1-6(2)3-9-7(10)4-13-5-8(11)12/h6H,3-5H2,1-2H3,(H,9,10)(H,11,12)
InChIKeyVANXVHHUVRNSTM-UHFFFAOYSA-N
MW205.28 g/mol
LogP0.58
Rot. Bonds6

About 2-[2-(2-methylpropylamino)-2-oxoethyl]sulfanylacetic acid

2-[2-(2-methylpropylamino)-2-oxoethyl]sulfanylacetic acid (PubChem CID 16795839) has the molecular formula C8H15NO3S and a molecular weight of 205.28 g/mol. Its IUPAC name is 2-[2-(2-methylpropylamino)-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-(2-methylpropylamino)-2-oxoethyl]sulfanylacetic acid
PubChem CID16795839
Molecular FormulaC8H15NO3S
Molecular Weight205.28 g/mol
Exact Mass205.08
IUPAC Name2-[2-(2-methylpropylamino)-2-oxoethyl]sulfanylacetic acid
SMILESCC(C)CNC(=O)CSCC(=O)O
InChIInChI=1S/C8H15NO3S/c1-6(2)3-9-7(10)4-13-5-8(11)12/h6H,3-5H2,1-2H3,(H,9,10)(H,11,12)
InChIKeyVANXVHHUVRNSTM-UHFFFAOYSA-N
XLogP0.58
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-oxo-2-(2-piperidin-1-ylpropylamino)ethyl]sulfanylacetic acid
CID 104569665
2-[2-(7-methyloctylamino)-2-oxoethyl]sulfanylacetic acid
CID 112683221
2-(2-aminobutylsulfanyl)-N-(2-methylpropyl)acetamide
CID 66228725
2-[2-[[2-(2-methylpropylsulfanyl)acetyl]amino]ethylsulfanyl]acetic acid
CID 115731527
2-[2-[(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 104570038
2-(azetidin-3-ylmethylsulfanyl)-N-(2-methylpropyl)acetamide
CID 66290131
2-[2-[2-[methyl(propan-2-yl)amino]ethylamino]-2-oxoethyl]sulfanylacetic acid
CID 104569861
2-[2-[(2-hydroxy-2-phenylethyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 104569219
2-[2-(2-methylprop-2-enylamino)-2-oxoethyl]sulfanylacetic acid
CID 114615305
2-[2-(2-aminoethylamino)-2-oxoethyl]sulfanylacetic acid
CID 104569490
2-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 115573216
2-[2-[[3-(methylamino)-3-oxopropyl]amino]-2-oxoethyl]sulfanylacetic acid
CID 104569799

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylpropylamino)-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-(2-methylpropylamino)-2-oxoethyl]sulfanylacetic acid (CID 16795839) is 2-[2-(2-methylpropylamino)-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-(2-methylpropylamino)-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-(2-methylpropylamino)-2-oxoethyl]sulfanylacetic acid is CC(C)CNC(=O)CSCC(=O)O.
What is the InChIKey of 2-[2-(2-methylpropylamino)-2-oxoethyl]sulfanylacetic acid?
The InChIKey is VANXVHHUVRNSTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3S/c1-6(2)3-9-7(10)4-13-5-8(11)12/h6H,3-5H2,1-2H3,(H,9,10)(H,11,12).
What are the key properties of 2-[2-(2-methylpropylamino)-2-oxoethyl]sulfanylacetic acid?
2-[2-(2-methylpropylamino)-2-oxoethyl]sulfanylacetic acid has a molecular weight of 205.28 g/mol, XLogP of 0.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylpropylamino)-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 16795839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).